Study of hydrogen adsorption on FeTi using molecular dynamics simulations

2008 ◽  
Vol 5 (3) ◽  
pp. 425-429
Author(s):  
R. Alizadeh ◽  
S. Jalili
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Adsorption ◽  
Dynamics Simulations

Molecular Simulation Study on Catenation Effects on Hydrogen Uptake Capacity of MOFs

2006 ◽  
Vol 971 ◽  
Author(s):  
Dong Hyun Jung ◽  
Tae Bum Lee ◽  
Daejin Kim ◽  
Kangsung Park ◽  
Jaheon Kim ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Adsorption ◽  
Hydrogen Uptake ◽  
Adsorbed Hydrogen ◽  
Hydrogen Molecules ◽  
Metal Organic ◽  
Dynamics Simulations ◽  
Gcmc Simulations

ABSTRACTIn order to investigate the reason for the higher capacity of the interpenetrating isoreticular metal-organic frameworks (IRMOFs) at lower temperatures, we performed grand canonical Monte Carlo (GCMC) simulations and molecular dynamics simulations at 77 K for a set of the interpenetrating IRMOF-11 and the non-interpenetrating counterpart IRMOF-12. From the GCMC simulations, we found universal force field (UFF) is better for describing the hydrogen adsorption behavior than DREIDING force field. The results from the molecular dynamics simulations showed the density of adsorbed hydrogen molecules was increased in the various pores created by the catenation of IRMOF comparing to that of the pores in IRMOF-12. Moreover, the adsorbed hydrogen molecules in IRMOF-11 have the smaller diffusion coefficients. It means that their dynamic behavior is more restricted because of the complexity of the interpenetrating network of IRMOF-11. These results of molecular simulations show the small pores created by the catenation are important for the increase of hydrogen adsorption on IRMOF-11 at lower temperatures.

Multi-scale theoretical investigation of molecular hydrogen adsorption over graphene: coronene as a case study

RSC Advances ◽  
2014 ◽  
Vol 4 (97) ◽  
pp. 54447-54453 ◽  
Author(s):  
Md Bin Yeamin ◽  
N. Faginas-Lago ◽  
M. Albertí ◽  
I. G. Cuesta ◽  
J. Sánchez-Marín ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Dft Calculations ◽  
Modeling And Simulation ◽  
Molecular Dynamics Simulations ◽  
Multiscale Modeling ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Multi Scale ◽  
Dynamics Simulations

Multiscale modeling and simulation (MMS) combining B97-D/TZV2P DFT calculations and molecular dynamics simulations are performed to investigate the adsorption of hydrogen over coronene as a model of graphene.

Sign in / Sign up

Export Citation Format

Share Document